7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine

C23H24N8 — CID 155548130

IUPAC7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine
SMILESCc1cc2c(Nc3cnccn3)ccnc2cc1-c1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C23H24N8/c1-16-11-19-20(30-22-15-25-6-7-27-22)3-5-26-21(19)12-18(16)17-13-28-23(29-14-17)31-9-2-4-24-8-10-31/h3,5-7,11-15,24H,2,4,8-10H2,1H3,(H,26,27,30)
InChIKeyPJFQWWHVWRHWER-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.33
Rot. Bonds4

About 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine

7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine (PubChem CID 155548130) has the molecular formula C23H24N8 and a molecular weight of 412.50 g/mol. Its IUPAC name is 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine
PubChem CID155548130
Molecular FormulaC23H24N8
Molecular Weight412.50 g/mol
Exact Mass412.21
IUPAC Name7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine
SMILESCc1cc2c(Nc3cnccn3)ccnc2cc1-c1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C23H24N8/c1-16-11-19-20(30-22-15-25-6-7-27-22)3-5-26-21(19)12-18(16)17-13-28-23(29-14-17)31-9-2-4-24-8-10-31/h3,5-7,11-15,24H,2,4,8-10H2,1H3,(H,26,27,30)
InChIKeyPJFQWWHVWRHWER-UHFFFAOYSA-N
XLogP3.33
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine?
The IUPAC name of 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine (CID 155548130) is 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine.
What is the SMILES notation for 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine?
The canonical SMILES for 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine is Cc1cc2c(Nc3cnccn3)ccnc2cc1-c1cnc(N2CCCNCC2)nc1.
What is the InChIKey of 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine?
The InChIKey is PJFQWWHVWRHWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8/c1-16-11-19-20(30-22-15-25-6-7-27-22)3-5-26-21(19)12-18(16)17-13-28-23(29-14-17)31-9-2-4-24-8-10-31/h3,5-7,11-15,24H,2,4,8-10H2,1H3,(H,26,27,30).
What are the key properties of 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine?
7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine has a molecular weight of 412.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine is sourced from PubChem (CID 155548130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).